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BDBM227087

E3L011022
Internal ID: BDB011022
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB011022/BDB011022.sdf
Basic Properties
Compound ID
E3L011022
Internal ID
BDB011022
Molecular formula
C32H36F3N7O
Molecular weight
591.682000
Exact mass
591.293343
XLogP
6.0639
TPSA
81.7300
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
IPEOEWWNUWLCTK-VAKBQEFHSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncn(-c4cc([C@]5(c6nncn6C6CCC6)C[C@@H](C)C5)ccn4)c(=O)c3c2)C1
Aliases
BDBM227087 (preferred) BDBM227087 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM227087 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227087 Open - 10.7270/Q2377FJ5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncn(-c4cc([C@]5(c6nncn6C6CCC6)C[C@@H](C)C5)ccn4)c(=O)c3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011022/BDB011022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011022/BDB011022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011022/BDB011022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011022/BDB011022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011022/BDB011022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227087 IC50 275 nM Moderate DOI: 10.7270/Q2377FJ5 1